N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C26H25ClF3N7O — CID 25172464

About N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 25172464) has the molecular formula C26H25ClF3N7O and a molecular weight of 543.98 g/mol. Its IUPAC name is N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 25172464
• Molecular Formula: C26H25ClF3N7O
• Molecular Weight: 543.98 g/mol
• Exact Mass: 543.18
• IUPAC Name: N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CN3CCC3)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C26H25ClF3N7O/c1-15-5-6-17(10-23(15)37-14-22(33-34-37)20-12-31-35(3)16(20)2)25(38)32-19-9-18(13-36-7-4-8-36)24(27)21(11-19)26(28,29)30/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,32,38)
• InChIKey: IGSRAJCSUOWLHE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.98
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 25172464) is N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CN3CCC3)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The InChIKey is IGSRAJCSUOWLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N7O/c1-15-5-6-17(10-23(15)37-14-22(33-34-37)20-12-31-35(3)16(20)2)25(38)32-19-9-18(13-36-7-4-8-36)24(27)21(11-19)26(28,29)30/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,32,38).

What are the key properties of N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 543.98 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(azetidin-1-ylmethyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 25172464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).